benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate

C25H25ClFN3O3S — CID 135143481

IUPACbenzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCCn1nnc2c(F)c([C@@H](c3cc(CO)c(Cl)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C25H25ClFN3O3S/c1-4-30-18-11-10-17(21(27)22(18)28-29-30)20(19-12-16(13-31)23(26)34-19)25(2,3)24(32)33-14-15-8-6-5-7-9-15/h5-12,20,31H,4,13-14H2,1-3H3/t20-/m0/s1
InChIKeyGXBYYSBBNAWKIH-FQEVSTJZSA-N
MW502.01 g/mol
LogP5.70
Rot. Bonds8

About benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate

benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate (PubChem CID 135143481) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
PubChem CID135143481
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC Namebenzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
SMILESCCn1nnc2c(F)c([C@@H](c3cc(CO)c(Cl)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C25H25ClFN3O3S/c1-4-30-18-11-10-17(21(27)22(18)28-29-30)20(19-12-16(13-31)23(26)34-19)25(2,3)24(32)33-14-15-8-6-5-7-9-15/h5-12,20,31H,4,13-14H2,1-3H3/t20-/m0/s1
InChIKeyGXBYYSBBNAWKIH-FQEVSTJZSA-N
XLogP5.70
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 159736903
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoate
CID 135142825
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
3-[5-chloro-4-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403277
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627
(3R)-3-[5-chloro-4-[[(4S)-1,1-dihydroxy-4-methyl-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403372
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
CID 140880650
(3S)-3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135143071
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 146408249

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?
The IUPAC name of benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate (CID 135143481) is benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?
The canonical SMILES for benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate is CCn1nnc2c(F)c([C@@H](c3cc(CO)c(Cl)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?
The InChIKey is GXBYYSBBNAWKIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-4-30-18-11-10-17(21(27)22(18)28-29-30)20(19-12-16(13-31)23(26)34-19)25(2,3)24(32)33-14-15-8-6-5-7-9-15/h5-12,20,31H,4,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate?
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate has a molecular weight of 502.01 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135143481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).